Ab initio study of the H{sub 2}-H{sub 2}S/MoS{sub 2} gas-solid interface: The nature of the catalytically active sites
Despite the intense research efforts directed toward understanding the microscopic mechanism of hydrodesulfurization reactions on transition-metal-sulfide catalysts, the nature of active sites remains an open question. Industrial catalysts are mostly based on supported highly dispersed MoS{sub 2}. There is a general agreement that the active centers are coordinatively unsaturated sites at the edge surfaces oriented parallel to the hexagonal axis of this layered sulfide, but the precise local structure is still unknown. In the present ab initio study, the authors show that the nature and the concentration of the active sites as well as the shape of the MoS{sub 2} crystallite can vary with the chemical potentials in the reactive atmosphere above this surface. They also report a precise investigation of the surface structure, chemical composition, and electronic properties of the MoS{sub 2} edge surface under working conditions.
- Research Organization:
- Inst. Francais du Petrole, Rueil-Malmaison (FR)
- OSTI ID:
- 20014523
- Journal Information:
- Journal of Catalysis, Vol. 189, Issue 1; Other Information: PBD: 1 Jan 2000; ISSN 0021-9517
- Country of Publication:
- United States
- Language:
- English
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